'''%label
return temp
def make_hybrid_GUI(softwares_list_string):
parts = OV.ListParts()
if parts != None:
parts = list(parts)
if len(parts) <= 1:
return begin_new_line() + "Hybrid is not possible with less than two parts!" + end_line()
t = begin_new_line() + \
checkbox(
"iterative",
"Iterative",
"spy.GetParam(\'snum.NoSpherA2.full_HAR\')",
"spy.SetParam(\'snum.NoSpherA2.full_HAR\',\'True\')>>html.Update()",
"spy.SetParam(\'snum.NoSpherA2.full_HAR\',\'False\')>>html.Update()"
) + '''
'''
full_har = OV.GetParam('snum.NoSpherA2.full_HAR')
if full_har == True:
t +='''
Max Cycles
'''
else:
t +='''
'''
t += '''
CPUs
'''
t += input_combo(
"NoSpherA2_cpus@refine",
"spy.NoSpherA2.getCPUListStr()",
"spy.GetParam(\'snum.NoSpherA2.ncpus\')",
"spy.SetParam(\'snum.NoSpherA2.ncpus\', html.GetValue(\'~name~\'))")
t +='''
Mem(Gb)
'''
t += end_line() + begin_new_line() +'''
Integr. Accuracy
'''
t += input_combo(
"NoSpherA2_becke_accuracy@refine",
"'Low;Normal;High;Max'",
"spy.GetParam(\'snum.NoSpherA2.becke_accuracy\')",
"spy.SetParam(\'snum.NoSpherA2.becke_accuracy\', html.GetValue(\'~name~\'))")
t += '''
'''
t += checkbox("H_Aniso",
"H Aniso",
"spy.GetParam(\'snum.NoSpherA2.h_aniso\')",
"spy.SetParam(\'snum.NoSpherA2.h_aniso\',\'True\')",
"spy.SetParam(\'snum.NoSpherA2.h_aniso\',\'False\')")
t += checkbox("H_Afix 0",
"No Afix",
"spy.GetParam(\'snum.NoSpherA2.h_afix\')",
"spy.SetParam(\'snum.NoSpherA2.h_afix\',\'True\')",
"spy.SetParam(\'snum.NoSpherA2.h_afix\',\'False\')")
t += end_line()
for i in parts:
if i == 0:
continue
t += begin_new_line() + "
" + "Part %d
"%i
softwares_list = "Please Select" + str(softwares_list_string).replace("Hybrid;","")
t += '''
Software
'''
t += '''
'''
t += input_combo(
"NoSpherA2_software_Part%d@refine"%(i+1),
softwares_list,
"spy.GetParam(\'snum.NoSpherA2.Hybrid.software_Part%d\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.software_Part%d\',html.GetValue(\'~name~\'))>>html.Update()"%i)
t += "\n
\n"
selected_software = OV.GetParam('snum.NoSpherA2.Hybrid.software_Part%d'%i)
t += end_line() + begin_new_line()
if selected_software != "discambMATT":
if selected_software != "ELMOdb":
t += '''
Basis Set
'''
t += input_combo(
"NoSpherA2_basis_Part%d@refine"%i,
"spy.NoSpherA2.getBasisListStr()",
"spy.GetParam(\'snum.NoSpherA2.Hybrid.basis_name_Part%d\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.basis_name_Part%d\',html.GetValue(\'~name~\'))"%i)
t += '''
Method
'''
t += input_combo(
"NoSpherA2_method_Part%d@refine"%i,
"spy.NoSpherA2.get_functional_list(spy.GetParam(\'snum.NoSpherA2.Hybrid.software_Part%d\'))"%i,
"spy.GetParam(\'snum.NoSpherA2.Hybrid.method_Part%d\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.method_Part%d\',html.GetValue(\'~name~\'))"%i)
t += '''
'''
t += checkbox("NoSpherA2_ORCA_Relativistics_PART%d@refine"%i,
"Relativitics",
"spy.GetParam(\'snum.NoSpherA2.Hybrid.Relativistic_Part%d\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.Relativistic_Part%d\',\'True\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.Relativistic_Part%d\',\'False\')"%i)
t += end_line() + begin_new_line() + '''
Charge
Multiplicity
'''
if "ORCA" in selected_software:
t += end_line() + begin_new_line() +'''
SCF Thresh.
'''
t += input_combo("NoSpherA2_ORCA_SCF_Conv_Part%d@refine"%i,
"\'NoSpherA2SCF;SloppySCF;LooseSCF;NormalSCF;StrongSCF;TightSCF;VeryTightSCF;ExtremeSCF\'",
"spy.GetParam(\'snum.NoSpherA2.Hybrid.ORCA_SCF_Conv_Part%d\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.ORCA_SCF_Conv_Part%d', html.GetValue(\'~name~\'))"%i)
t += '''
SCF Strategy
'''
t += input_combo("NoSpherA2_ORCA_SCF_Strategy_Part%d@refine"%i,
"\'EasyConv;NormalConv;SlowConv;VerySlowConv\'",
"spy.GetParam(\'snum.NoSpherA2.Hybrid.ORCA_SCF_Strategy_Part%d\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.ORCA_SCF_Strategy_Part%d\', html.GetValue(\'~name~\'))"%i)
t += '''
Solvation
'''
t += input_combo("NoSpherA2_ORCA_Solvation@refine",
"\'Vacuum;Water;Acetone;Acetonitrile;Ammonia;Benzene;CCl4;CH2CL2;Chloroform;Cyclohexane;DMF;DMSO;Ethanol;Hexane;Methanol;Octanol;Pyridine;THF;Toluene\'",
"spy.GetParam(\'snum.NoSpherA2.ORCA_Solvation\')",
"spy.SetParam(\'snum.NoSpherA2.ORCA_Solvation\', html.GetValue(\'~name~\'))")
t += "\n
\n"
elif "pySCF" in selected_software:
t += end_line() + begin_new_line() + '''
Damping
'''
t += input_combo("NoSpherA2_Hybrid_pySCF_Damping_Part%d@refine"%i,
"\'0.6;0.7;0.85;0.93\'",
"spy.GetParam(\'snum.NoSpherA2.Hybrid.pySCF_Damping_Part%d\')"%i,
"spy.SetParam(\'snum.NoSpherA2.Hybrid.pySCF_Damping_Part%d\', html.GetValue(\'~name~\'))"%i)
t += '''
Solvation
'''
t += input_combo("NoSpherA2_ORCA_Solvation@refine",
"\'Vacuum;Water; Acetonitrile;Methanol;Ethanol;IsoQuinoline;Quinoline;Chloroform;DiethylEther;Dichloromethane;DiChloroEthane;CarbonTetraChloride;Benzene;Toluene;ChloroBenzene;NitroMethane;Heptane;CycloHexane;Aniline;Acetone;TetraHydroFuran;DiMethylSulfoxide;Argon;Krypton;Xenon;n-Octanol;1,1,1-TriChloroEthane;1,1,2-TriChloroEthane;1,2,4-TriMethylBenzene;1,2-DiBromoEthane;1,2-EthaneDiol;1,4-Dioxane;1-Bromo-2-MethylPropane;1-BromoOctane;1-BromoPentane;1-BromoPropane;1-Butanol;1-ChloroHexane;1-ChloroPentane;1-ChloroPropane;1-Decanol;1-FluoroOctane;1-Heptanol;1-Hexanol;1-Hexene;1-Hexyne;1-IodoButane;1-IodoHexaDecane;1-IodoPentane;1-IodoPropane;1-NitroPropane;1-Nonanol;1-Pentanol;1-Pentene;1-Propanol;2,2,2-TriFluoroEthanol;2,2,4-TriMethylPentane;2,4-DiMethylPentane;2,4-DiMethylPyridine;2,6-DiMethylPyridine;2-BromoPropane;2-Butanol;2-ChloroButane;2-Heptanone;2-Hexanone;2-MethoxyEthanol;2-Methyl-1-Propanol;2-Methyl-2-Propanol;2-MethylPentane;2-MethylPyridine;2-NitroPropane;2-Octanone;2-Pentanone;2-Propanol;2-Propen-1-ol;3-MethylPyridine;3-Pentanone;4-Heptanone;4-Methyl-2-Pentanone;4-MethylPyridine;5-Nonanone;AceticAcid;AcetoPhenone;a-ChloroToluene;Anisole;Benzaldehyde;BenzoNitrile;BenzylAlcohol;BromoBenzene;BromoEthane;Bromoform;Butanal;ButanoicAcid;Butanone;ButanoNitrile;ButylAmine;ButylEthanoate;CarbonDiSulfide;Cis-1,2-DiMethylCycloHexane;Cis-Decalin;CycloHexanone;CycloPentane;CycloPentanol;CycloPentanone;Decalin-mixture;DiBromomEthane;DiButylEther;DiEthylAmine;DiEthylSulfide;DiIodoMethane;DiIsoPropylEther;DiMethylDiSulfide;DiPhenylEther;DiPropylAmine;e-1,2-DiChloroEthene;e-2-Pentene;EthaneThiol;EthylBenzene;EthylEthanoate;EthylMethanoate;EthylPhenylEther;FluoroBenzene;Formamide;FormicAcid;HexanoicAcid;IodoBenzene;IodoEthane;IodoMethane;IsoPropylBenzene;m-Cresol;Mesitylene;MethylBenzoate;MethylButanoate;MethylCycloHexane;MethylEthanoate;MethylMethanoate;MethylPropanoate;m-Xylene;n-ButylBenzene;n-Decane;n-Dodecane;n-Hexadecane;n-Hexane;NitroBenzene;NitroEthane;n-MethylAniline;n-MethylFormamide-mixture;n,n-DiMethylAcetamide;n,n-DiMethylFormamide;n-Nonane;n-Octane;n-Pentadecane;n-Pentane;n-Undecane;o-ChloroToluene;o-Cresol;o-DiChloroBenzene;o-NitroToluene;o-Xylene;Pentanal;PentanoicAcid;PentylAmine;PentylEthanoate;PerFluoroBenzene;p-IsoPropylToluene;Propanal;PropanoicAcid;PropanoNitrile;PropylAmine;PropylEthanoate;p-Xylene;Pyridine;sec-ButylBenzene;tert-ButylBenzene;TetraChloroEthene;TetraHydroThiophene-s,s-dioxide;Tetralin;Thiophene;Thiophenol;trans-Decalin;TriButylPhosphate;TriChloroEthene;TriEthylAmine;Xylene-mixture;z-1,2-DiChloroEthene\'",
"spy.GetParam(\'snum.NoSpherA2.ORCA_Solvation\')",
"spy.SetParam(\'snum.NoSpherA2.ORCA_Solvation\', html.GetValue(\'~name~\'))")
t += "\n